Mrv1652309042000322D 67 69 0 0 1 0 999 V2000 18.9722 -5.2752 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.6960 -4.9439 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 8.2702 -5.9666 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 9.6914 -5.8198 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 6.1792 -7.4223 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1429 -5.5560 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0854 -7.0061 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6019 -6.4504 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2491 -4.3318 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0838 -4.3908 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9383 -5.4829 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3080 -5.4970 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3690 -6.6762 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.4446 -6.1566 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7864 -5.2984 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.7037 -7.1671 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0283 -5.0667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6982 -6.5729 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.2023 -5.0422 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.0449 -4.7484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.8102 -6.4327 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1379 -8.4600 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1379 -9.7876 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6428 -8.2988 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9284 -9.5364 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6428 -10.7738 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.0402 -6.1997 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.8827 -5.9058 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3964 -6.3410 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9103 -7.0075 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.1806 -6.5973 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.3941 -7.6759 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.8488 -6.1136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3573 -8.7114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6193 -9.1239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3573 -9.5364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6428 -9.9488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8658 -6.0097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1127 -5.6729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6188 -6.3465 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9284 -8.7114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5289 -6.7629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2026 -5.2566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2870 -5.8629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7084 -5.7159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4614 -6.0528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1296 -5.5690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5510 -5.4222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.3040 -5.7590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.1466 -5.4651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.2315 -6.2858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.3936 -5.1284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.5729 -3.8666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8197 -3.5298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.9846 -6.6227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.7253 -5.6121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.6578 -4.6873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.7349 -2.7091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.0695 -7.4433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.4110 -5.0241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.9817 -2.3722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.8227 -7.7802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.4910 -7.2963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.4958 -5.8448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.8276 -6.3286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2441 -7.6332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.9124 -7.1493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 49 1 0 0 0 0 1 56 1 0 0 0 0 2 6 1 0 0 0 0 2 9 1 0 0 0 0 2 10 1 0 0 0 0 2 12 2 0 0 0 0 3 8 1 0 0 0 0 3 11 1 0 0 0 0 3 13 1 0 0 0 0 3 15 2 0 0 0 0 4 11 1 0 0 0 0 4 14 1 0 0 0 0 4 17 1 0 0 0 0 4 18 2 0 0 0 0 5 31 1 0 0 0 0 5 32 1 0 0 0 0 29 6 1 6 0 0 0 30 7 1 6 0 0 0 8 33 1 0 0 0 0 14 39 1 0 0 0 0 40 16 1 6 0 0 0 19 44 2 0 0 0 0 20 47 2 0 0 0 0 21 56 2 0 0 0 0 32 22 1 1 0 0 0 22 34 1 0 0 0 0 22 35 1 0 0 0 0 23 35 2 0 0 0 0 23 36 1 0 0 0 0 24 34 2 0 0 0 0 24 41 1 0 0 0 0 25 37 1 0 0 0 0 25 41 2 0 0 0 0 26 37 1 0 0 0 0 27 44 1 0 0 0 0 27 45 1 0 0 0 0 28 47 1 0 0 0 0 28 48 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 30 32 1 0 0 0 0 31 33 1 1 0 0 0 34 36 1 0 0 0 0 36 37 2 0 0 0 0 38 39 1 0 0 0 0 38 40 1 0 0 0 0 38 42 1 0 0 0 0 38 43 1 0 0 0 0 40 44 1 0 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 48 49 1 0 0 0 0 50 51 1 0 0 0 0 50 52 1 0 0 0 0 51 55 1 0 0 0 0 52 56 1 0 0 0 0 53 54 1 0 0 0 0 53 57 1 0 0 0 0 54 58 1 0 0 0 0 55 59 1 0 0 0 0 57 60 1 0 0 0 0 58 61 1 0 0 0 0 59 62 2 0 0 0 0 60 64 2 0 0 0 0 62 63 1 0 0 0 0 63 66 1 0 0 0 0 64 65 1 0 0 0 0 65 67 1 0 0 0 0 66 67 2 0 0 0 0 M END > FDB112412 > foodb > CCCCC\C=C/C\C=C/C\C=C/CCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N1C=NC2=C(N)N=CN=C12 > InChI=1S/C39H64N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(48)67-23-22-41-29(47)20-21-42-37(51)34(50)39(2,3)25-60-66(57,58)63-65(55,56)59-24-28-33(62-64(52,53)54)32(49)38(61-28)46-27-45-31-35(40)43-26-44-36(31)46/h8-9,11-12,14-15,26-28,32-34,38,49-50H,4-7,10,13,16-25H2,1-3H3,(H,41,47)(H,42,51)(H,55,56)(H,57,58)(H2,40,43,44)(H2,52,53,54)/b9-8-,12-11-,15-14-/t28-,32-,33-,34+,38-/m1/s1 > XZQYPTBYQYZGRU-FHDVEODPSA-N > C39H64N7O17P3S > 1027.948 > 1027.329223883 > 17 > 131 > 100.2041225943841 > 0 > 9 > 0 > 0 > {[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({hydroxy[(3R)-3-hydroxy-2,2-dimethyl-3-{[2-({2-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoylsulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}propoxy]phosphoryl}oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid > 2.86 > 0.40168173885203723 > -3.09 > 1 > 3 > -4 > 1.900120734776185 > 0.8209787813398193 > 4.006053268556904 > 363.6299999999998 > 249.19970000000006 > 33 > 0 > 8.36e-01 g/l > gamma-linolenoyl-coa > 0 > FDB112412 > γ-Linolenoyl-CoA $$$$